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Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines
Laurie Lescos1, Sebastian P Sitkiewicz, Pierre Beaujean
1Institut des Sciences Moléculaires (ISM, UMR CNRS 5255), University of Bordeaux, 351 Cours de la Libération, 33405 Talence, France. frederic.castet@u-bordeaux.fr.
Abstract:
The second-order nonlinear optical responses of a series of recently designed dipolar merocyanines are investigated using the 2006 Minnesota family of hybrid exchange-correlation functionals (XCFs), as well as the LC-BLYP, ωB97XD and CAM-B3LYP long-range (LR) corrected XCFs. The performance of these different levels of approximation is discussed in regard to reference second-order Møller-Plesset calculations and experimental data obtained from Hyper-Rayleigh Scattering (HRS) measurements. Particular focus is given to the influence of the amount of exact Hartree-Fock exchange included in the XCF on the magnitude of the static HRS responses, as well as to the impact of tuning the range-separation parameter in LR-XCFs, according to a system-specific nonempirical procedure. Frequency dispersion effects are also investigated, as well as their crucial role in the comparison between theoretical and experimental data.
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